From the 1 of 11 linked papers with an AI index.
29.3k citations · 37.1k across the 11 of their papers we have counts for
11 papers
Steric hindrance in the on-surface synthesis of diethynyl-linked anthracene polymers
Simona Achilli, Francesco Tumino, Andi Rabia +8
Hybrid sp-sp2 structures can be efficiently obtained on metal substrates via on-surface synthesis. The choice of both the precursor and of the substrate impacts on the effectivenes…
Graphdiynes interacting with metal surfaces: first-principles electronic and vibrational properties
Simona Achilli, Alberto Milani, Guido Fratesi +4
Graphdiynes (GDYs) represent a class of 2D carbon materials based on sp-sp hybridization with appealing properties and potential applications. Recent advances have demonstrated…
Position-controlled functionalization of vacancies in silicon by single-ion implanted germanium atoms
Simona Achilli, Nguyen H. Le, Guido Fratesi +7
Special point defects in semiconductors have been envisioned as suitable components for quantum-information technology. The identification of new deep centers in silicon that can b…
Structural, Electronic, and Vibrational Properties of 2D Graphdiyne-Like Carbon Nanonetwork Synthesized on Au(111): Implications for the Engineering of sp-sp2 Carbon Nanostructures
Andi Rabia, Francesco Tumino, Alberto Milani +11
Graphdiyne, atomically-thin 2D carbon nanostructure based on sp-sp2 hybridization, is an appealing system potentially showing outstanding mechanical and optoelectronic properties.…
Keto-enol tautomerization drives the self-assembly of Leucoquinizarin on Au(111)
Roberto Costantini, Luciano Colazzo, Laura Batini +7
The self-assembly of Leucoquinizarin molecule on Au(111) surface is shown to be characterized by the molecules mostly in their keto-enolic tautomeric form, with evidences of their…
Advanced capabilities for materials modelling with Quantum ESPRESSO
P. Giannozzi, O. Andreussi, T. Brumme +47
Quantum ESPRESSO is an integrated suite of open-source computer codes for quantum simulations of materials using state-of-the art electronic-structure techniques, based on density-…